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1.


   
    New carbon materials: modeling nanotube-graphene nanoribbons composites [Text] / L. A. Chernozatonskii, E. F. Sheka [et al.] // 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009) : July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст. P2.4. - P75

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Доп.точки доступа:
Chernozatonskii, L.A.; Sheka, E.F.; Sorokin, P.B.; Artukh, A.A.; "Fullerenes and Atomic Clusters", Biennial International Workshop(9 ; 2009 ; JUL)
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2.


   
    Graphene biribbons: the features of electronic properties [Text] / L. A. Chernozatonskii, P. B. Sorokin // 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009) : July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст. P2.3. - P74

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Доп.точки доступа:
Chernozatonskii, L.A.; Sorokin, P.B.; "Fullerenes and Atomic Clusters", Biennial International Workshop(9 ; 2009 ; JUL)
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3.


   
    Beta-phase silicon nanowires: structure and properties [Text] / P. B. Sorokin, P. V. Avramov [et al.] // 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009) : July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст. P4.4. - P99

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Доп.точки доступа:
Sorokin, P.B.; Avramov, P.V.; Demin, V.A.; Chernozatonskii, L.A.; "Fullerenes and Atomic Clusters", Biennial International Workshop(9 ; 2009 ; JUL)
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4.


   
    Theoretical study of elastic properties of SiC nanowires of different shapes / P. B. Sorokin [et al.] // J. Nanosci. Nanotechnol. - 2010. - Vol. 10, Is. 8. - P. 4992-4997, DOI 10.1166/jnn.2010.2424. - Cited Reference Count: 49. - Гранты: This work was partially supported by JSPS-RFBR collaborative grant 09-02-92107. The electronic structure calculations have been performed on the Joint Supercomputer Centre of the Russian Academy of Sciences. One of the authors (Pavel V. Avramov) acknowledges the encouragement of Professor K. Morokuma, research leader of Fukui Institute, Kyoto University and Dr. Alister Page for kind help and support. The geometry of all structures was visualized by ChemCraft software.SUP53/SUP. - Финансирующая организация: JSPS-RFBR [09-02-92107]; Fukui Institute, Kyoto University . - ISSN 1533-4880. - ISSN 1533-4899
Рубрики:
INITIO MOLECULAR-DYNAMICS
   SILICON-CARBIDE

   THERMAL-STABILITY

   CARBON NANOTUBES

   NANORODS

   GROWTH

   SURFACES

   NANOCRYSTALS

   POTENTIALS

   CONSTANTS

Кл.слова (ненормированные):
Silicon Carbide -- Nanowires -- Elastic Properties -- DFT -- Molecular Mechanics -- DFT -- Elastic properties -- Molecular mechanics -- Nanowires -- Silicon carbide -- Atomic structure -- Cubic phasis -- DFT -- Effective size -- Elastic properties -- SiC nanowire -- Silicon carbide nanowires -- Theoretical study -- Wire geometries -- Young's Modulus -- Crystal atomic structure -- Density functional theory -- Elastic moduli -- Elasticity -- Molecular mechanics -- Nanowires -- Wire -- Silicon carbide
Аннотация: The atomic structure and elastic properties of silicon carbide nanowires of different shapes and effective sizes were studied using density functional theory and classical molecular mechanics. Upon surface relaxation, surface reconstruction led to the splitting of the wire geometry, forming both hexagonal (surface) and cubic phases (bulk). The behavior of the pristine SiC wires under compression and stretching was studied and Young's moduli were obtained. For Y-shaped SiC nanowires the effective Young's moduli and behavior in inelastic regime were elucidated.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, D.G.; Kvashnin, A.G.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.
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5.


   
    Theoretical Study of Atomic Structure and Elastic Properties of Branched Silicon Nanowires / P. B. Sorokin [et al.] // ACS Nano. - 2010. - Vol. 4, Is. 5. - P. 2784-2790, DOI 10.1021/nn9018027. - Cited Reference Count: 28. - Гранты: P.B.S. acknowledges partial support by the National Science Foundation grant CMMI-0708096, NIRT. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A. and P.B.S. also acknowledge the collaborative RFBR-JSPS Grant No. 09-02-92107-Phi. All calculations have been performed on the Joint Supercomputer Center of the Russian Academy of Sciences. The geometry of all presented structures was visualized by ChemCraft software. - Финансирующая организация: National Science Foundation [CMMI-0708096]; NIRT; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-Phi] . - MAY. - ISSN 1936-0851
Рубрики:
ELECTRONIC-PROPERTIES
   BUILDING-BLOCKS

   NANOCRYSTALS

Кл.слова (ненормированные):
silicon nanowires -- elastic properties -- molecular mechanics -- Tersoff potential -- Elastic properties -- Molecular mechanics -- Silicon nanowires -- Tersoff potential -- Atomic structure -- Branch length -- Elastic properties -- Interatomic potential -- Silicon Nanowires -- Tersoff potential -- Theoretical study -- Young modulus -- Carbon nanotubes -- Elasticity -- Molecular mechanics -- Nanowires -- Stiffness -- Crystal atomic structure -- nanowire -- silicon -- article -- chemical structure -- chemistry -- conformation -- elasticity -- mechanical stress -- Young modulus -- Elastic Modulus -- Elasticity -- Models, Molecular -- Molecular Conformation -- Nanowires -- Silicon -- Stress, Mechanical
Аннотация: The atomic structure and elastic properties of Y-shaped silicon nanowires of "fork"- and "bough"-types were theoretically studied, and effective Young moduli were calculated using Tersoff interatomic potential. The oscillation of fork Y-type branched nanowires with various branch lengths and diameters was studied. In the final stages of the bending, the formation of new bonds between different parts of the wires was observed. It was found that the stiffness of the nanowires is comparable with the stiffness of Y-shaped carbon nanotubes.

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Держатели документа:
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia
Siberian Fed Univ, Krasnoyarsk 660041, Russia

Доп.точки доступа:
Sorokin, P.B.; Kvashnin, A.G.; Kvashnin, D.G.; Filicheva, J.A.; Avramov, P. V.; Аврамов, Павел Вениаминович; Chernozatonskii, L.A.; Fedorov, A. S.; Федоров, Александр Семенович
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6.


   
    Magnesium Boride Nanotubes: Relative Stability and Atomic and Electronic Structure / P. B. Sorokin [et al.] // J. Phys. Chem. C. - 2010. - Vol. 114, Is. 11. - P. 4852-4856, DOI 10.1021/jp9112014. - Cited Reference Count: 38. - Гранты: P.B.S. and B.I.Y. acknowledge support by the Basic Energy Sciences division of the Department of Energy, award DE-SC0001479. L.A.C. was supported by the Russian Academy of Sciences, program No. 21. P.V.A ad P.B.S. also acknowledge the collaborative RFBR-JSPS grant No. 09-02-92107-R Phi. We are grateful to the Joint Supercomputer Center of the Russian Academy of Sciences for the possibility of using a cluster computer for quantum chemical calculations. The geometry of all presented structures was visualized by commercial ChemCraft software (http://www.chemcraftprog.com). - Финансирующая организация: Basic Energy Sciences division of the Department of Energy [DE-SC0001479]; Russian Academy of Sciences [21]; RFBR-JSPS [09-02-92107-RPhi] . - MAR 25. - ISSN 1932-7447
Рубрики:
BORON
   PSEUDOPOTENTIALS

   FULLERENES

   SIMULATION

   FORM

Кл.слова (ненормированные):
Basic composition -- Bending behavior -- Comparative studies -- Diborides -- Energy analysis -- Energy minima -- Magnesium atom -- Magnesium boride -- MgB2 -- Relative stabilities -- Semiconducting behavior -- Small-diameter -- Staggered configuration -- Sub-lattices -- Bending (forming) -- Borides -- Boron -- Electronic properties -- Electronic structure -- Energy management -- Magnesium -- Nanotubes -- Density functional theory
Аннотация: A comparative study of file energies and the electronic structure of MgBx nanotubes is performed within the framework of the density functional theory. Different basic compositions (x = 2 for diboride and x = 3 for triboride) and different diameters (3 angstrom < D < 18 angstrom), as well the exterior, interior, and staggered placement of magnesium atoms, are considered. Energy analysis reveals a nontrivial bending behavior of the MgB2 sheets. such that the tubes with exterior and staggered configurations display the energy minima at certain small diameters (of the boron cage sublattice). The semiconducting behavior of narrow MgB2 nanotubes with exterior Mg position was observed.

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Держатели документа:
Siberian Fed Univ, Krasnoyarsk 660041, Russia
Rice Univ, Dept Mech Engn & Mat Sci, Houston, TX 77251 USA
Rice Univ, Dept Chem, Houston, TX 77251 USA
Russian Acad Sci, Emanuel Inst Biochem Phys, Moscow 119334, Russia
Russian Acad Sci, LV Kirensky Phys Inst, Krasnoyarsk 660036, Russia

Доп.точки доступа:
Sorokin, P. B.; Avramov, P.V.; Yakobson, B.I.; Chernozatonskii, L.A.
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7.


   
    Quantum dots embedded into silicon nanowires effectively partition electron confinement [Text] / P. V. Avramov, P. B. Sorokin [et al.] // J. Appl. Physics. - 2008. - Vol. 104. - P054305(6)

РИНЦ

Доп.точки доступа:
Avramov, P.V.; Sorokin, P.B.; Fedorov, D.G.; Chernozatonskii, L.A.; Narumi, K.; Ovchinnikov, S.G.; Morokuma, K.
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8.


   
    New symmetric families of silicon quantum dots and their conglomerates as a tunable source of photoluminescence in nanodevices / Avramov P.V., Fedorov D.G., Sorokin P.B., Chernozatonskii L.A., Gordon M.S. // arXiv. - 2008. - Ст. 0709.2279v1

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Доп.точки доступа:
Avramov, P.V.; Fedorov, D.G.; Sorokin, P. B.; Chernozatonskii, L.A.; Gordon, M.S.
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9.


   
    Multiterminal nanowire junctions of silicon: A theoretical prediction of atomic structure and electronic properties [Text] / P. V. Avramov [et al.] // Nano Letters. - 2007. - Т. 7, № 7. - С. 2063-2067, DOI 10.1021/nl070973y . - ISSN 1530-6984. - ISSN 1530-6992
ГРНТИ


РИНЦ
Держатели документа:
Ames National Laboratory,Department of Chemistry,Iowa State University
L. V. Kirensky Institute of Physics,SB RAS
N M. Emanuel Institute of Biochemical Physics,RAS
Takasaki Branch,Advanced Science Research Center,Japan Atomic Energy Agency
Доп.точки доступа:
Avramov, P. V.; Аврамов Павел Вениаминович; Sorokin, P. B. ; Chernozatonskii, L. A. ; Gordon, M. S.
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10.


   
    The theoretical prediction of new MgB2 nanotubes [Text] / P. B. Sorokin, L. A. Chernozatonskii // 9th Biennial International Workshop "Fullerenes and Atomic Clusters" (IWFAC 2009) : July 6-10, 2009, St Petersburg, Russia : abstracts. - 2009. - Ст. P4.8. - P103

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Доп.точки доступа:
Sorokin, P.B.; Chernozatonskii, L.A.; "Fullerenes and Atomic Clusters", Biennial International Workshop(9 ; 2009 ; JUL)
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